Molecular dynamics study of fission gas bubble nucleation in UO2

Molecular dynamics (MD) simulations are used to study helium and xenon gas bubble nucleation in UO2. For helium bubbles, the pressure release mechanism is by creating defects on the oxygen sublattice. Helium atoms diffuse away from the bubbles into nearby bulk UO2, thus forming a diffuse interface. For xenon bubbles, over-pressurized bubbles containing xenon can displace uranium atoms, which tend to aggregate around the xenon bubble as a pressure release mechanism. MD simulations of xenon atoms in pre-existing voids suggest that xenon atoms and the replaced uranium atoms occur in a 1:1 ratio, although kinetic factors may reduce that ratio depending on availability of xenon atoms and vacancies around the bubble. Finally, MD simulations suggest that for small bubbles (1-5 xenon atoms), the xenon bubble nucleus at UO2 grain-boundaries has much lower formation energy compared to that of bubbles of similar sizes in the bulk. However, when the xenon bubble grows into larger sizes, this energy difference is reduced.